3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 533908
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC(COCC1)CO)C)O
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C15H23N3O4/c1-10-13(11(2)17-15(21)16-10)3-4-14(20)18-5-6-22-9-12(7-18)8-19/h12,19H,3-9H2,1-2H3,(H,16,17,21)
• InChIKey: AIFNUTCEZVEJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 5-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.361322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44440064
• LogD (pH = 7.4): -0.4443942
• Log P: -0.44439366
• 摩尔折射率: 81.2806 cm^3
• 极化性: 31.118647 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.94
• LOG S: -1.11
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4